3-(octadecanoyloxy)-2-[(1-13C)octanoyloxy]propyl octadecanoate

• ChemBase ID: 134643
• Molecular Formular: C47H90O6
• Molecular Mass: 752.20655484
• Monoisotopic Mass: 751.67709544
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O[13C](=O)CCCCCCC
• Canonical SMILES: CCCCCCC[13C](=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H90O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-36-39-45(48)51-42-44(53-47(50)41-38-33-12-9-6-3)43-52-46(49)40-37-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3/i47+1
• InChIKey: ROSIALNPQYBSCH-RBMVYKJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(octadecanoyloxy)-2-[(1-^1^3C)octanoyloxy]propyl octadecanoate
• IUPAC Traditional name: 3-(octadecanoyloxy)-2-[(1-^1^3C)octanoyloxy]propyl octadecanoate
• Synonyms: 13C Labeled glyceryl 1,3-dioctadecanoate-2-octanoate; Glyceryl 1,3-dioctadecanoate-2-octanoate-1-13C; 1,3-二(十八酸酯)-2-辛酸甘油酯-1-13C

Database IDs

• MDL Number: MFCD01311742
• PubChem SID: 162228919; 24881918
• PubChem CID: 129341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 17.145872
• LogD (pH = 7.4): 17.145872
• Log P: 17.145872
• Molar Refractivity: 222.8863 cm^3
• Polarizability: 89.60583 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 46
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 752.21 by atom % calculation
• Empirical Formula (Hill Notation): 13CC46H90O6

DETAILS

Sigma Aldrich - 605794

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.